Phenanthridine (CAS 229-87-8)

InChI

InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H

InChI Key

RDOWQLZANAYVLL-UHFFFAOYSA-N

Formula

C13H9N

SMILES

c1ccc2c(c1)cnc1ccccc12

Molecular Weight¹

179.22

CAS

229-87-8

Other Names

3,4-benzoisoquinoline
3,4-benzoquinoline
6-Phenanthridine
9-azaphenanthrene
benzo[c]quinoline

ω : Acentric Factor.
Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
C_p,solid : Solid phase heat capacity (J/mol×K).
C_sat : Molar heat capacity at saturation pressure (J/mol×K).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
I_np : Non-polar retention indices.
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
T_boil : Normal Boiling Point Temperature (K).
T_boilr : Boiling point at reduced pressure (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
T_triple : Triple Point Temperature (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.4503		Relay (1.0) Calculated Property
Δ_cH°_solid	-6542.80 ± 1.20	kJ/mol	NIST
Δ_fH°_gas	240.50 ± 4.20	kJ/mol	NIST
Δ_fH°_solid	141.90 ± 1.40	kJ/mol	NIST
Δ_subH°	[98.60; 98.60]	kJ/mol
Δ_subH°	98.60 ± 4.00	kJ/mol	NIST
Δ_subH°	98.60	kJ/mol	NIST
Δ_subH°	98.60	kJ/mol	NIST
Δ_subH°	98.60 ± 4.00	kJ/mol	NIST
Δ_subH°	98.60	kJ/mol	NIST
Δ_subH°	98.60	kJ/mol	NIST
Δ_vapH°	79.49	kJ/mol	Relay (1.0) Calculated Property
IE	[8.31; 8.40]	eV
IE	8.31 ± 0.02	eV	NIST
IE	8.40 ± 0.10	eV	NIST
log₁₀WS	[-2.78; -2.78]
log₁₀WS	-2.78		Aq. Solubility Prediction
log₁₀WS	-2.78		Estimated Solubility
logP_oct/wat	3.388		Crippen Calculated Property
McVol	141.330	ml/mol	McGowan Calculated Property
P_c	4123.46	kPa	Relay (1.0-beta) Calculated Property
I_np	[306.30; 1841.00]
I_np	1840.00		NIST
I_np	1787.00		NIST
I_np	1840.00		NIST
I_np	1841.00		NIST
I_np	308.10		NIST
I_np	307.30		NIST
I_np	308.27		NIST
I_np	307.45		NIST
I_np	307.30		NIST
I_np	307.94		NIST
I_np	308.79		NIST
I_np	306.30		NIST
I_np	311.00		NIST
I_np	307.03		NIST
I_np	307.94		NIST
I_np	1840.00		NIST
S°_{solid,1 bar}	[205.87; 205.91]	J/mol×K
S°_{solid,1 bar}	205.91	J/mol×K	NIST
S°_{solid,1 bar}	205.91	J/mol×K	NIST
S°_{solid,1 bar}	205.87	J/mol×K	NIST
T_boil	618.91	K	Relay (1.0) Calculated Property
T_c	919.10	K	Relay (1.0) Calculated Property
T_fus	[372.65; 380.55]	K
T_fus	380.55	K	Aq. Solubility Prediction
T_fus	379.40 ± 1.00	K	NIST
T_fus	379.65 ± 1.00	K	NIST
T_fus	379.65 ± 1.50	K	NIST
T_fus	Outlier 372.65 ± 2.00	K	NIST
T_fus	377.00 ± 2.00	K	NIST
T_triple	[379.10; 379.94]	K
T_triple	379.10	K	Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
T_triple	379.94 ± 0.02	K	NIST
T_triple	379.74 ± 0.02	K	NIST
T_triple	379.94 ± 0.02	K	NIST
T_triple	379.74 ± 0.02	K	NIST
V_c	0.538	m³/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,solid	[201.79; 201.87]	J/mol×K	[298.15; 298.15]
C_p,solid	201.87	J/mol×K	298.15	NIST
C_p,solid	201.87	J/mol×K	298.15	NIST
C_p,solid	201.79	J/mol×K	298.15	NIST
C_sat	[314.50; 398.80]	J/mol×K	[400.00; 600.00]

C_sat	314.50	J/mol×K	400.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	319.10	J/mol×K	410.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	323.80	J/mol×K	420.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	328.30	J/mol×K	430.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	332.90	J/mol×K	440.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	337.40	J/mol×K	450.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	341.80	J/mol×K	460.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	346.20	J/mol×K	470.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	350.60	J/mol×K	480.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	354.90	J/mol×K	490.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	359.20	J/mol×K	500.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	363.40	J/mol×K	510.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	367.60	J/mol×K	520.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	371.70	J/mol×K	530.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	375.70	J/mol×K	540.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	379.70	J/mol×K	550.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	383.70	J/mol×K	560.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	387.60	J/mol×K	570.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	391.40	J/mol×K	580.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	395.20	J/mol×K	590.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	398.80	J/mol×K	600.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
Δ_fusH	[0.02; 22.83]	kJ/mol	[354.00; 379.70]
Δ_fusH	0.02	kJ/mol	354.00	NIST
Δ_fusH	22.83	kJ/mol	379.70	NIST
Δ_fusH	22.83	kJ/mol	379.70	NIST
Δ_subH	[95.00; 100.00]	kJ/mol	[305.50; 305.50]
Δ_subH	100.00 ± 10.00	kJ/mol	305.50	NIST
Δ_subH	95.00 ± 4.00	kJ/mol	305.50	NIST
Δ_vapH	[68.90; 74.30]	kJ/mol	[428.00; 428.00]

Δ_vapH	74.30 ± 0.10	kJ/mol	428.00	NIST
Δ_vapH	71.60 ± 0.10	kJ/mol	428.00	NIST
Δ_vapH	68.90 ± 0.10	kJ/mol	428.00	NIST
Δ_vapH	74.30 ± 0.10	kJ/mol	428.00	NIST
Δ_vapH	71.60 ± 0.10	kJ/mol	428.00	NIST
Δ_vapH	68.90 ± 0.10	kJ/mol	428.00	NIST
Δ_fusS	[0.06; 60.12]	J/mol×K	[354.00; 379.70]
Δ_fusS	0.06	J/mol×K	354.00	NIST
Δ_fusS	60.12	J/mol×K	379.70	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	622.20	K	103.00	NIST

Similar Compounds

Find more compounds similar to Phenanthridine.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
Aqueous Solubility Prediction Method
Estimated Solubility Method
McGowan Method
NIST Webbook

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Chemical Properties of Phenanthridine (CAS 229-87-8)

Physical Properties

Temperature Dependent Properties

Pressure Dependent Properties

Similar Compounds

Sources